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BDBM318019

E3L014062
Internal ID: BDB014062
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB014062/BDB014062.sdf
Basic Properties
Compound ID
E3L014062
Internal ID
BDB014062
Molecular formula
C18H25N7O2
Molecular weight
371.445000
Exact mass
371.206973
XLogP
0.2731
TPSA
90.4800
HBA / HBD
8 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 3470.00000000 nM
1 activity record(s) imported
InChIKey
KCPHCJUACXXHDI-UHFFFAOYSA-N
SMILES
COc1ccnc(CN2CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)n1
Aliases
BDBM318019 (preferred) 2-[4-[(4-Methoxypyrimidin-2-yl)methyl]piperazin-1-yl]-8-methyl-3,5,6,7-tetrahydropyrido[2,3-d]pyrimidin-4-one (source_name) BDBM318019 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM318019 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM318019 Open - 10.7270/Q26112CZ
PubChem CID136954024 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccnc(CN2CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB014062/BDB014062.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB014062/BDB014062.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB014062/BDB014062.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB014062/BDB014062.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB014062/BDB014062.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM318019 IC50 3470 nM Low DOI: 10.7270/Q26112CZ 1